1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanone

C23H17Cl3F7N3O — CID 146819123

About 1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanone

1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanone (PubChem CID 146819123) has the molecular formula C23H17Cl3F7N3O and a molecular weight of 590.75 g/mol. Its IUPAC name is 1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanone.

Molecular Properties

• Compound Name: 1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanone
• PubChem CID: 146819123
• Molecular Formula: C23H17Cl3F7N3O
• Molecular Weight: 590.75 g/mol
• Exact Mass: 589.03
• IUPAC Name: 1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanone
• SMILES: O=C(CNC1=NCCCN1)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C23H17Cl3F7N3O/c24-16-7-12(8-17(25)20(16)26)14(22(28,29)30)9-18(27)11-2-3-13(15(6-11)23(31,32)33)19(37)10-36-21-34-4-1-5-35-21/h2-3,6-9,14H,1,4-5,10H2,(H2,34,35,36)/b18-9-
• InChIKey: SBRLZBXDLAKPJL-NVMNQCDNSA-N
• XLogP: 7.44
• TPSA: 53.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanone?

The IUPAC name of 1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanone (CID 146819123) is 1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanone.

What is the SMILES notation for 1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanone?

The canonical SMILES for 1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanone is O=C(CNC1=NCCCN1)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanone?

The InChIKey is SBRLZBXDLAKPJL-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H17Cl3F7N3O/c24-16-7-12(8-17(25)20(16)26)14(22(28,29)30)9-18(27)11-2-3-13(15(6-11)23(31,32)33)19(37)10-36-21-34-4-1-5-35-21/h2-3,6-9,14H,1,4-5,10H2,(H2,34,35,36)/b18-9-.

What are the key properties of 1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanone?

1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanone has a molecular weight of 590.75 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethanone is sourced from PubChem (CID 146819123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).